2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid

C14H20O2S — CID 177150300

IUPAC2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid
SMILESCC(C)(CC(C)(C)c1ccc(S)cc1)C(=O)O
InChIInChI=1S/C14H20O2S/c1-13(2,9-14(3,4)12(15)16)10-5-7-11(17)8-6-10/h5-8,17H,9H2,1-4H3,(H,15,16)
InChIKeyVBVAVFHCXDBQLR-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.75
Rot. Bonds4

About 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid

2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid (PubChem CID 177150300) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid
PubChem CID177150300
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid
SMILESCC(C)(CC(C)(C)c1ccc(S)cc1)C(=O)O
InChIInChI=1S/C14H20O2S/c1-13(2,9-14(3,4)12(15)16)10-5-7-11(17)8-6-10/h5-8,17H,9H2,1-4H3,(H,15,16)
InChIKeyVBVAVFHCXDBQLR-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid (CID 177150300) is 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid is CC(C)(CC(C)(C)c1ccc(S)cc1)C(=O)O.
What is the InChIKey of 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid?
The InChIKey is VBVAVFHCXDBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-13(2,9-14(3,4)12(15)16)10-5-7-11(17)8-6-10/h5-8,17H,9H2,1-4H3,(H,15,16).
What are the key properties of 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid?
2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid is sourced from PubChem (CID 177150300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).